160615
  -OEChem-04091911433D

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    4.0604   -2.0469    0.3000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4028    0.2592    0.9354 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9976    0.5034    0.0490 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7795   -0.7048   -0.3476 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0018    0.5396    0.1773 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4535    0.6544   -0.4326 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2607    1.7149    0.6329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8382    1.8423    0.0577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    0.1108    0.7967 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1009   -1.9029    0.0152 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0242   -1.9806   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4820   -1.3772    0.4471 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1848   -0.6932   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3987   -1.9134   -0.7290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2995    0.7541   -1.4503 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2159    1.7637    0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4205    1.0310   -1.9318 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7162    1.7386    0.1197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4496   -0.8169    0.1595 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2709    0.3854    0.4704 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9194   -0.6247   -1.4311 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1336    0.3754    1.2595 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3401    2.6589    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5104   -2.8525   -0.4710 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8848   -2.8652   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4176    0.9715   -2.3836 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6912   -2.6817   -0.3309 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01485

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BQOIJSIMMIDHMO-FBPKJDBXSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@H](O)[C@@]1(C)CC[C@@]1([H])[C@@]2([H])CCC2=C(O)C(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-10-8-15(20)17(22)14(18)4-3-11-12-5-6-16(21)19(12,2)9-7-13(11)18/h11-13,16,21-22H,3-10H2,1-2H3/t11-,12-,13-,16-,18+,19-/m0/s1

> <INCHI_KEY>
BQOIJSIMMIDHMO-FBPKJDBXSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
34.733044491892144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,3aS,3bR,9aR,9bS,11aS)-1,6-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
2.846765616333334

> <ALOGPS_LOGS>
-3.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.377705208100718

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.283947715347164

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8839907302035628

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.39719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxytestosterone

> <JCHEM_VEBER_RULE>
0

$$$$